17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 133253
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: CC12CCC(=O)CC1CCC1C2C(CC2(C1CCC2C(=O)CO)C)O
• Canonical SMILES: OCC(=O)C1CCC2C1(C)CC(O)C1C2CCC2C1(C)CCC(=O)C2
• InChI: InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3
• InChIKey: CTTOFMJLOGMZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: 17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 11β,21-Dihydroxy-5β-pregnane-3,20-dione; 5β-二氢肾上腺酮; 5β-孕甾-11β,21-二醇-3,20-二酮; 11β,21-二羟基-5β-孕甾-3,20-二酮

Database IDs

• CAS Number: 566-01-8
• MDL Number: MFCD00070049
• PubChem SID: 162227530
• PubChem CID: 440696

CALCULATED PROPERTIES

• Acid pKa: 13.864724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0684261
• LogD (pH = 7.4): 2.0684257
• Log P: 2.068426
• Molar Refractivity: 95.1733 cm^3
• Polarizability: 37.886864 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%